Ligand profile

ZINC3402380

Virtual-screening candidate from ZINC.

Bound to: KP13_01719 — ATP-dependent DNA helicase recQ

Via homolog UniProt P46063 Formula C₂₀H₂₈N₄O₂S
Tanimoto 0.85
Mol. weight 388.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3402380
UniProt (similar protein)
P46063
Tanimoto
0.855
Target protein
KP13_01719

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.54 Da
LogP (Crippen) 3.17
H-bond donors 1
H-bond acceptors 6
TPSA 69.04 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 27
Fraction sp³ C 0.55
Formula C₂₀H₂₈N₄O₂S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 69.0
  • −1 ≤ LogP ≤ 5 3.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 388.5
  • LogP ≤ 5 3.17
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 69.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1ccc(C(C)(C)C)cc1
InChI 
InChI=1S/C20H28N4O2S/c1-20(2,3)15-9-7-14(8-10-15)18-22-23-19(24(18)4)27-13-17(25)21-12-16-6-5-11-26-16/h7-10,16H,5-6,11-13H2,1-4H3,(H,21,25)/t16-/m0/s1
InChIKey 
WKIJKOPVAGBGIT-INIZCTEOSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1446521
Homolog
P46063

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01719.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 24

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)